K8I3Cl4
Alexandria ALEXAlex-ID: agm005703311 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C8_5_spg12
KI K KCl
2023-06-29 18:04:22.190356
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703311).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005703311
data_agm005703311
_cell_length_a 9.56085
_cell_length_b 9.60059
_cell_length_c 9.60058
_cell_angle_alpha 90.11461
_cell_angle_beta 119.75299
_cell_angle_gamma 119.75300
_cell_volume 627.13952
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 0.47832 0.22830 0.22830 1.00000
K2 K 1.00000 0.75746 0.24254 1.00000
K3 K 0.98265 0.23705 0.23705 1.00000
K4 K 0.50000 0.75972 0.24028 1.00000
K5 K 0.50000 0.24028 0.75972 1.00000
K6 K 0.01735 0.76295 0.76295 1.00000
K7 K 0.00000 0.24254 0.75746 1.00000
K8 K 0.52168 0.77170 0.77170 1.00000
I1 I 0.50000 0.50000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.50000 0.00000 0.00000 1.00000
Cl2 Cl 0.00000 0.50000 0.00000 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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